1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-(2-oxopropylamino)propan-2-yl]oxybutane-1-sulfonic acid

C13H13F8NO8S — CID 140614716

IUPAC1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-(2-oxopropylamino)propan-2-yl]oxybutane-1-sulfonic acid
SMILESC=C(F)C(=O)OC(OCCC(F)(F)C(F)(F)S(=O)(=O)O)(C(=O)NCC(C)=O)C(F)(F)F
InChIInChI=1S/C13H13F8NO8S/c1-6(23)5-22-9(25)11(12(17,18)19,30-8(24)7(2)14)29-4-3-10(15,16)13(20,21)31(26,27)28/h2-5H2,1H3,(H,22,25)(H,26,27,28)
InChIKeyAOSUWEYPOWTXDQ-UHFFFAOYSA-N
MW495.30 g/mol
LogP1.50
Rot. Bonds11

About 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-(2-oxopropylamino)propan-2-yl]oxybutane-1-sulfonic acid

1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-(2-oxopropylamino)propan-2-yl]oxybutane-1-sulfonic acid (PubChem CID 140614716) has the molecular formula C13H13F8NO8S and a molecular weight of 495.30 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-(2-oxopropylamino)propan-2-yl]oxybutane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-(2-oxopropylamino)propan-2-yl]oxybutane-1-sulfonic acid
PubChem CID140614716
Molecular FormulaC13H13F8NO8S
Molecular Weight495.30 g/mol
Exact Mass495.02
IUPAC Name1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-(2-oxopropylamino)propan-2-yl]oxybutane-1-sulfonic acid
SMILESC=C(F)C(=O)OC(OCCC(F)(F)C(F)(F)S(=O)(=O)O)(C(=O)NCC(C)=O)C(F)(F)F
InChIInChI=1S/C13H13F8NO8S/c1-6(23)5-22-9(25)11(12(17,18)19,30-8(24)7(2)14)29-4-3-10(15,16)13(20,21)31(26,27)28/h2-5H2,1H3,(H,22,25)(H,26,27,28)
InChIKeyAOSUWEYPOWTXDQ-UHFFFAOYSA-N
XLogP1.50
TPSA136.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.30
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
CID 140614307
1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-(2-methylpropylamino)-3-oxopropan-2-yl]oxyhexane-1-sulfonic acid
CID 140614249
[2-(3,3-difluoro-3-sulfanylpropoxy)-1,1,1-trifluoro-3-oxo-3-(2-oxopropylamino)propan-2-yl] 2-methylprop-2-enoate
CID 88551658
1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-(2-methylpropylamino)-3-oxopropan-2-yl]oxybutane-1-sulfonate
CID 140614112
4-[3-(benzylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 140614207
1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-propoxypropan-2-yl]oxyhexane-1-sulfonic acid
CID 140614622
1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-(1,1,1-trifluoropropan-2-yloxy)propan-2-yl]oxybutane-1-sulfonic acid
CID 157238380
1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-(2-methylpropoxy)-3-oxopropan-2-yl]oxybutane-1-sulfonic acid
CID 140614604
5-[3-(tert-butylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate
CID 140614059
1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-(4-methylphenoxy)-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxybutane-1-sulfonic acid
CID 161290939
1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-(propylamino)propan-2-yl]oxypentane-1-sulfonate
CID 140614347
3-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate
CID 140614382

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-(2-oxopropylamino)propan-2-yl]oxybutane-1-sulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-(2-oxopropylamino)propan-2-yl]oxybutane-1-sulfonic acid (CID 140614716) is 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-(2-oxopropylamino)propan-2-yl]oxybutane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-(2-oxopropylamino)propan-2-yl]oxybutane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-(2-oxopropylamino)propan-2-yl]oxybutane-1-sulfonic acid is C=C(F)C(=O)OC(OCCC(F)(F)C(F)(F)S(=O)(=O)O)(C(=O)NCC(C)=O)C(F)(F)F.
What is the InChIKey of 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-(2-oxopropylamino)propan-2-yl]oxybutane-1-sulfonic acid?
The InChIKey is AOSUWEYPOWTXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F8NO8S/c1-6(23)5-22-9(25)11(12(17,18)19,30-8(24)7(2)14)29-4-3-10(15,16)13(20,21)31(26,27)28/h2-5H2,1H3,(H,22,25)(H,26,27,28).
What are the key properties of 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-(2-oxopropylamino)propan-2-yl]oxybutane-1-sulfonic acid?
1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-(2-oxopropylamino)propan-2-yl]oxybutane-1-sulfonic acid has a molecular weight of 495.30 g/mol, XLogP of 1.50, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-(2-oxopropylamino)propan-2-yl]oxybutane-1-sulfonic acid is sourced from PubChem (CID 140614716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).